LAMMPS (21 Nov 2023 - Development - patch_21Nov2023-132-g9edf553332)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
# Test volume definitions for 2d and finite systems

variable        rcut equal 10.0
variable        rskin equal 2.0
variable        rcomm equal 20.0
variable        len equal 4.0
variable        lenz equal 10.0

dimension       2
units           metal
boundary        p p p

#lattice         sq 1.0 origin 0.5 0.5 0.0
lattice         hex 1.0 origin 0.5 0.5 0.0
Lattice spacing in x,y,z = 1 1.7320508 1

atom_style      atomic

region          box block 0 ${len}  0 ${len} -0.5 0.5
region          box block 0 4  0 ${len} -0.5 0.5
region          box block 0 4  0 4 -0.5 0.5
region          atoms block 0 ${len}  0 ${len} 0.0 0.0
region          atoms block 0 4  0 ${len} 0.0 0.0
region          atoms block 0 4  0 4 0.0 0.0
create_box      1 box
Created orthogonal box = (0 0 -0.5) to (4 6.9282032 0.5)
  2 by 2 by 1 MPI processor grid
create_atoms    1 region atoms
Created 32 atoms
  using lattice units in orthogonal box = (0 0 -0.5) to (4 6.9282032 0.5)
  create_atoms CPU = 0.000 seconds

mass            1 1.0

pair_style      lj/cut ${rcut}
pair_style      lj/cut 10
pair_coeff      1 1 0.0 1.0

neighbor        ${rskin} nsq
neighbor        2 nsq

# set the minimum communication cut-off
comm_modify     cutoff ${rcomm}
comm_modify     cutoff 20

compute         v1 all voronoi/atom neighbors yes
compute         volvor all reduce sum c_v1[1]
variable        volsys equal lz*lx*ly
variable        err equal c_volvor-v_volsys
thermo_style    custom c_volvor v_volsys vol v_err
thermo          1

#
# TEST 1: Volume check for 2d bulk system
#

run             0
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 12
  ghost atom cutoff = 20
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/nsq/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 3.038 | 3.038 | 3.038 Mbytes
   c_volvor       v_volsys        Volume         v_err     
 27.712813      27.712813      27.712813      2.1316282e-14
Loop time of 2.18725e-06 on 4 procs for 0 steps with 32 atoms

45.7% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0          | 0          | 0          |   0.0 |  0.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0          | 0          | 0          |   0.0 |  0.00
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 2.187e-06  |            |       |100.00

Nlocal:              8 ave           8 max           8 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost:           2159 ave        2159 max        2159 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs:           2064 ave        2077 max        2051 min
Histogram: 1 0 0 1 0 0 1 0 0 1

Total # of neighbors = 8256
Ave neighs/atom = 258
Neighbor list builds = 0
Dangerous builds = 0

#
# TEST 2: Volume check for 2d finite system
#         add margins in x and y directions
#

change_box      all boundary f f p
Changing box ...
run             0
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 7.671 | 7.671 | 7.671 Mbytes
   c_volvor       v_volsys        Volume         v_err     
 27.712813      27.712813      27.712813      3.907985e-14 
Loop time of 2.22e-06 on 4 procs for 0 steps with 32 atoms

112.6% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0          | 0          | 0          |   0.0 |  0.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0          | 0          | 0          |   0.0 |  0.00
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 2.22e-06   |            |       |100.00

Nlocal:              8 ave           8 max           8 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost:             24 ave          24 max          24 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs:            124 ave         124 max         124 min
Histogram: 4 0 0 0 0 0 0 0 0 0

Total # of neighbors = 496
Ave neighs/atom = 15.5
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:00
